CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195657 (2538390)

Formula C₂₂H₂₄N₄O₃S₂

MW 456.58

InChIKey MXMWCTJAZQHXKE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 5.1372

PSA 122.61

MR 122.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.22518

PM7_Total_Energy_ev -5009.15742

PM7_Electronic_Energy_ev -45161.54155

PM7_Dipole_Debye 2.46415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 414.67

PM7_COSMO_Volue_cubic_ang 536.41

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.1600643320363164

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-4-[1-(2-thienylsulfonyl)indol-3-yl]butanamide

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3cccs3)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccs1

InChI 1/C22H24N4O3S2/c27-21(24-11-5-13-25-14-12-23-17-25)9-3-6-18-16-26(20-8-2-1-7-19(18)20)31(28,29)22-10-4-15-30-22/h1-2,4,7-8,10,12,14-17H,3,5-6,9,11,13H2,(H,24,27)/f/h24H

InChI_3D 1S/C22H24N4O3S2/c27-21(24-11-5-13-25-14-12-23-17-25)9-3-6-18-16-26(20-8-2-1-7-19(18)20)31(28,29)22-10-4-15-30-22/h1-2,4,7-8,10,12,14-17H,3,5-6,9,11,13H2,(H,24,27)

AuxInfo 1/1/N:1,2,19,3,20,17,4,5,18,6,22,7,21,8,10,9,11,13,12,14,16,15,23,26,24,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;d7;;d3;;d4;d9s12;d5s12;d6;;s13;s16;s17s18;;s20;s20;s7d11;s8s11s21;s9s14;s16s22;d16;;;s10s15;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;3.3114,4.841,0;.868,-.4978,0;.868,1.5138,0;2.7239,4.0299,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;4.2621,4.5308,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;4.2669,3.5304,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1569,5.3165,0;.8677,-.9978,0;.868,2.0138,0;2.2239,4.0298,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;4.666,4.8254,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5195657

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.sdf

Formula	C₂₂H₂₄N₄O₃S₂
MW	456.58
InChIKey	MXMWCTJAZQHXKE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	5.1372
PSA	122.61
MR	122.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.22518
PM7_Total_Energy_ev	-5009.15742
PM7_Electronic_Energy_ev	-45161.54155
PM7_Dipole_Debye	2.46415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	414.67
PM7_COSMO_Volue_cubic_ang	536.41
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.1600643320363164
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-4-[1-(2-thienylsulfonyl)indol-3-yl]butanamide
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3cccs3)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccs1
InChI	1/C22H24N4O3S2/c27-21(24-11-5-13-25-14-12-23-17-25)9-3-6-18-16-26(20-8-2-1-7-19(18)20)31(28,29)22-10-4-15-30-22/h1-2,4,7-8,10,12,14-17H,3,5-6,9,11,13H2,(H,24,27)/f/h24H
InChI_3D	1S/C22H24N4O3S2/c27-21(24-11-5-13-25-14-12-23-17-25)9-3-6-18-16-26(20-8-2-1-7-19(18)20)31(28,29)22-10-4-15-30-22/h1-2,4,7-8,10,12,14-17H,3,5-6,9,11,13H2,(H,24,27)
AuxInfo	1/1/N:1,2,19,3,20,17,4,5,18,6,22,7,21,8,10,9,11,13,12,14,16,15,23,26,24,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;d7;;d3;;d4;d9s12;d5s12;d6;;s13;s16;s17s18;;s20;s20;s7d11;s8s11s21;s9s14;s16s22;d16;;;s10s15;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;3.3114,4.841,0;.868,-.4978,0;.868,1.5138,0;2.7239,4.0299,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;4.2621,4.5308,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;4.2669,3.5304,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1569,5.3165,0;.8677,-.9978,0;.868,2.0138,0;2.2239,4.0298,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;4.666,4.8254,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5195657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195657.sdf